(1S,2S,3aR,7S,9S,9aS,9bR)-2-methoxy-1,9,9a-trimethyl-2,3a,4,5,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-7-ol

C16H26O3 — CID 11161444

IUPAC(1S,2S,3aR,7S,9S,9aS,9bR)-2-methoxy-1,9,9a-trimethyl-2,3a,4,5,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-7-ol
SMILESCO[C@H]1O[C@@H]2CCC3=C[C@@H](O)C[C@H](C)[C@@]3(C)[C@H]2[C@@H]1C
InChIInChI=1S/C16H26O3/c1-9-7-12(17)8-11-5-6-13-14(16(9,11)3)10(2)15(18-4)19-13/h8-10,12-15,17H,5-7H2,1-4H3/t9-,10-,12-,13+,14-,15-,16+/m0/s1
InChIKeyRVIFTQUMZYSBBG-AOEFDIKDSA-N
MW266.38 g/mol
LogP2.74
Rot. Bonds1

About (1S,2S,3aR,7S,9S,9aS,9bR)-2-methoxy-1,9,9a-trimethyl-2,3a,4,5,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-7-ol

(1S,2S,3aR,7S,9S,9aS,9bR)-2-methoxy-1,9,9a-trimethyl-2,3a,4,5,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-7-ol (PubChem CID 11161444) has the molecular formula C16H26O3 and a molecular weight of 266.38 g/mol. Its IUPAC name is (1S,2S,3aR,7S,9S,9aS,9bR)-2-methoxy-1,9,9a-trimethyl-2,3a,4,5,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-7-ol.

Molecular Properties

Compound Name(1S,2S,3aR,7S,9S,9aS,9bR)-2-methoxy-1,9,9a-trimethyl-2,3a,4,5,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-7-ol
PubChem CID11161444
Molecular FormulaC16H26O3
Molecular Weight266.38 g/mol
Exact Mass266.19
IUPAC Name(1S,2S,3aR,7S,9S,9aS,9bR)-2-methoxy-1,9,9a-trimethyl-2,3a,4,5,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-7-ol
SMILESCO[C@H]1O[C@@H]2CCC3=C[C@@H](O)C[C@H](C)[C@@]3(C)[C@H]2[C@@H]1C
InChIInChI=1S/C16H26O3/c1-9-7-12(17)8-11-5-6-13-14(16(9,11)3)10(2)15(18-4)19-13/h8-10,12-15,17H,5-7H2,1-4H3/t9-,10-,12-,13+,14-,15-,16+/m0/s1
InChIKeyRVIFTQUMZYSBBG-AOEFDIKDSA-N
XLogP2.74
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.38
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1S,2S,3aR,7S,9S,9aS,9bR)-2-methoxy-1,9,9a-trimethyl-2,3a,4,5,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-7-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,3aR,7S,9S,9aS,9bR)-2-methoxy-1,9,9a-trimethyl-2,3a,4,5,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-7-ol?
The IUPAC name of (1S,2S,3aR,7S,9S,9aS,9bR)-2-methoxy-1,9,9a-trimethyl-2,3a,4,5,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-7-ol (CID 11161444) is (1S,2S,3aR,7S,9S,9aS,9bR)-2-methoxy-1,9,9a-trimethyl-2,3a,4,5,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-7-ol.
What is the SMILES notation for (1S,2S,3aR,7S,9S,9aS,9bR)-2-methoxy-1,9,9a-trimethyl-2,3a,4,5,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-7-ol?
The canonical SMILES for (1S,2S,3aR,7S,9S,9aS,9bR)-2-methoxy-1,9,9a-trimethyl-2,3a,4,5,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-7-ol is CO[C@H]1O[C@@H]2CCC3=C[C@@H](O)C[C@H](C)[C@@]3(C)[C@H]2[C@@H]1C.
What is the InChIKey of (1S,2S,3aR,7S,9S,9aS,9bR)-2-methoxy-1,9,9a-trimethyl-2,3a,4,5,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-7-ol?
The InChIKey is RVIFTQUMZYSBBG-AOEFDIKDSA-N. The full InChI is InChI=1S/C16H26O3/c1-9-7-12(17)8-11-5-6-13-14(16(9,11)3)10(2)15(18-4)19-13/h8-10,12-15,17H,5-7H2,1-4H3/t9-,10-,12-,13+,14-,15-,16+/m0/s1.
What are the key properties of (1S,2S,3aR,7S,9S,9aS,9bR)-2-methoxy-1,9,9a-trimethyl-2,3a,4,5,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-7-ol?
(1S,2S,3aR,7S,9S,9aS,9bR)-2-methoxy-1,9,9a-trimethyl-2,3a,4,5,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-7-ol has a molecular weight of 266.38 g/mol, XLogP of 2.74, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3aR,7S,9S,9aS,9bR)-2-methoxy-1,9,9a-trimethyl-2,3a,4,5,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-7-ol is sourced from PubChem (CID 11161444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).